Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -265.438743 |
Energy at 298.15K | -265.440340 |
HF Energy | -264.497156 |
Nuclear repulsion energy | 143.683164 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3792 | 3646 | ||||
2 | A' | 3477 | 3344 | ||||
3 | A' | 2126 | 2044 | ||||
4 | A' | 1772 | 1704 | ||||
5 | A' | 1372 | 1319 | ||||
6 | A' | 1185 | 1139 | ||||
7 | A' | 817 | 786 | ||||
8 | A' | 683 | 657 | ||||
9 | A' | 581 | 559 | ||||
10 | A' | 530 | 510 | ||||
11 | A' | 187 | 180 | ||||
12 | A" | 763 | 734 | ||||
13 | A" | 691 | 665 | ||||
14 | A" | 546 | 525 | ||||
15 | A" | 244 | 235 |
A | B | C |
---|---|---|
0.39848 | 0.13638 | 0.10161 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.499 | 0.000 |
C2 | -0.233 | -0.941 | 0.000 |
C3 | -0.474 | -2.136 | 0.000 |
O4 | 1.324 | 0.779 | 0.000 |
O5 | -0.879 | 1.334 | 0.000 |
H6 | -0.693 | -3.181 | 0.000 |
H7 | 1.379 | 1.746 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4583 | 2.6773 | 1.3529 | 1.2127 | 3.7444 | 1.8589 | C2 | 1.4583 | 1.2195 | 2.3196 | 2.3651 | 2.2869 | 3.1329 | C3 | 2.6773 | 1.2195 | 3.4250 | 3.4941 | 1.0674 | 4.3015 | O4 | 1.3529 | 2.3196 | 3.4250 | 2.2713 | 4.4437 | 0.9683 | O5 | 1.2127 | 2.3651 | 3.4941 | 2.2713 | 4.5193 | 2.2946 | H6 | 3.7444 | 2.2869 | 1.0674 | 4.4437 | 4.5193 | 5.3444 | H7 | 1.8589 | 3.1329 | 4.3015 | 0.9683 | 2.2946 | 5.3444 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 177.783 | C1 | O4 | H7 | 105.217 | |
C2 | C1 | O4 | 111.148 | C2 | C1 | O5 | 124.364 | |
C2 | C3 | H6 | 179.616 | O4 | C1 | O5 | 124.488 |